2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid

C17H15F3N2O4 — CID 150782369

IUPAC2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid
SMILESCC(c1ccc(OCC(F)(F)F)nc1)N1Oc2ccccc2C1C(=O)O
InChIInChI=1S/C17H15F3N2O4/c1-10(11-6-7-14(21-8-11)25-9-17(18,19)20)22-15(16(23)24)12-4-2-3-5-13(12)26-22/h2-8,10,15H,9H2,1H3,(H,23,24)
InChIKeyKCDQIGMMUZOANZ-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.52
Rot. Bonds5

About 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid

2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid (PubChem CID 150782369) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid
PubChem CID150782369
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid
SMILESCC(c1ccc(OCC(F)(F)F)nc1)N1Oc2ccccc2C1C(=O)O
InChIInChI=1S/C17H15F3N2O4/c1-10(11-6-7-14(21-8-11)25-9-17(18,19)20)22-15(16(23)24)12-4-2-3-5-13(12)26-22/h2-8,10,15H,9H2,1H3,(H,23,24)
InChIKeyKCDQIGMMUZOANZ-UHFFFAOYSA-N
XLogP3.52
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid (CID 150782369) is 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid is CC(c1ccc(OCC(F)(F)F)nc1)N1Oc2ccccc2C1C(=O)O.
What is the InChIKey of 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid?
The InChIKey is KCDQIGMMUZOANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-10(11-6-7-14(21-8-11)25-9-17(18,19)20)22-15(16(23)24)12-4-2-3-5-13(12)26-22/h2-8,10,15H,9H2,1H3,(H,23,24).
What are the key properties of 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid?
2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 368.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3H-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 150782369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).